methyl 2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 556874
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCn1ncc(c1)Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H14ClN3O3/c1-23-16(22)12-3-2-11-4-5-19(15(21)14(11)8-12)6-7-20-10-13(17)9-18-20/h2-5,8-10H,6-7H2,1H3
• InChIKey: LIAFLDMPVKLZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[2-(4-chloropyrazol-1-yl)ethyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3849938
• LogD (pH = 7.4): 2.385008
• Log P: 2.3850083
• 摩尔折射率: 98.155 cm^3
• 极化性: 32.413754 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.19
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5